2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

C26H29F3N4O5 — CID 3978255

About 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3978255) has the molecular formula C26H29F3N4O5 and a molecular weight of 534.54 g/mol. Its IUPAC name is 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 3978255
• Molecular Formula: C26H29F3N4O5
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.21
• IUPAC Name: 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)C(C(=O)OCCOC)=C1C
• InChI: InChI=1S/C26H29F3N4O5/c1-4-12-33-16(2)21(23(34)38-14-13-37-3)22(32-25(33)36)17-6-5-7-20(15-17)31-24(35)30-19-10-8-18(9-11-19)26(27,28)29/h5-11,15,22H,4,12-14H2,1-3H3,(H,32,36)(H2,30,31,35)
• InChIKey: WIWQDUKOALZBJO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 3978255) is 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)C(C(=O)OCCOC)=C1C.

What is the InChIKey of 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is WIWQDUKOALZBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O5/c1-4-12-33-16(2)21(23(34)38-14-13-37-3)22(32-25(33)36)17-6-5-7-20(15-17)31-24(35)30-19-10-8-18(9-11-19)26(27,28)29/h5-11,15,22H,4,12-14H2,1-3H3,(H,32,36)(H2,30,31,35).

What are the key properties of 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 534.54 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3978255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).